(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine

C12H16ClFN2 — CID 96916148

IUPAC(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2F)CCN1
InChIInChI=1S/C12H16ClFN2/c1-9-7-16(5-4-15-9)8-10-6-11(13)2-3-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyQDOSOUVDKPTWBV-SECBINFHSA-N
MW242.72 g/mol
LogP2.27
Rot. Bonds2

About (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine

(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine (PubChem CID 96916148) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
PubChem CID96916148
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2F)CCN1
InChIInChI=1S/C12H16ClFN2/c1-9-7-16(5-4-15-9)8-10-6-11(13)2-3-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyQDOSOUVDKPTWBV-SECBINFHSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
(3S)-1-[2-(5-chloro-2-ethylphenyl)ethyl]-3-methylpiperazine
CID 135168661
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(5-chloro-2-fluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906190
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
1-[(2,5-dichlorophenyl)methyl]-3-ethylpiperazine
CID 65317407

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine (CID 96916148) is (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine is C[C@@H]1CN(Cc2cc(Cl)ccc2F)CCN1.
What is the InChIKey of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine?
The InChIKey is QDOSOUVDKPTWBV-SECBINFHSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-9-7-16(5-4-15-9)8-10-6-11(13)2-3-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine?
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine has a molecular weight of 242.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 96916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).